JPS59147228A - Spectrum resolving treatment apparatus - Google Patents

Abstract

PURPOSE:To enhance spectrum measuring accuracy, by calculating the half value width, the peak position and the peak height of energy spectrum data while subtracting a reference spectrum having the same values as the half value width and the peak height thereof at the peak position. CONSTITUTION:The energy spectrum data measured by a spectrometer 2 is stored in a measured data memory circuit 3 while the data in a predetermined section is applied to a peak characteristic discriminating circuit 7 to calculate the max. peak position, the peak height and the half value width in the data. The data of a reference spectrum from a reference spectrum memory circuit 4 is applied to a pattern adjusting circuit 8 where magnification and reduction calculations are performed on the basis of the max. peak height and the half value width calculated in the peak characteristic discriminating circuit 7 and the measured data are applied to a subtraction circuit 9 while the data of the reference spectrum is subtracted from the measured value. The output of the subtraction circuit 9 is supplied to a display apparatus 15 through a temporary memory circuit 10.

Description

DETAILED DESCRIPTION OF THE INVENTION (a) Field of Industrial Application The present invention relates to a spectrum decomposition processing device that decomposes an energy spectrum obtained by photoelectron spectroscopy, emission spectroscopy, etc. into reference spectra.

(B) Prior Art In general, energy spectra obtained by photoelectron spectroscopy, emission spectroscopy, X-ray analysis, etc. are given as a distribution curve containing many peaks. Then, the substance indicated by the peak is identified, quantified, etc. from each peak position and peak height of the energy spectrum, that is, the relative intensity, and the half-value width determined from both. However, it is rather rare for the peaks in the obtained energy spectrum to exist independently of each other, and those located close to each other are likely to overlap. For this reason, the pattern of these peaks differs from the standard spectrum that is originally shown alone, and it may be difficult to determine the peak position, height, and half-width, or in some cases, a single peak may Misjudgment regarding peak recognition may occur due to the influence of other peaks. In order to prevent this problem, conventionally, a reference spectrum pattern such as a Gaussian distribution/curve or a Lorentz distribution curve that corresponds to the characteristics of the obtained energy spectrum is selected, and this reference spectrum pattern is expanded or reduced. Then, the pattern of each peak of the energy spectrum is matched, and the reference spectra are sequentially subtracted (7).

Incidentally, such conventional decomposition into reference spectra is carried out manually without each individual determining whether the patterns of the obtained energy spectrum and reference spectrum are good or bad in matching.

Unfortunately, there are individual differences in pattern matching, and the accuracy and reliability of the identification and quantification results of the desired substance are reduced by 1.
There is the problem of becoming a member. Further, there is a problem in that it is necessary to operate a large number of switches and knobs in order to pattern control the reference spectrum, making the task of dividing the spectrum extremely complicated.

(c) Purpose The present invention has been made in view of the above problems, and
The purpose of the present invention is to provide a spectral decomposition processing device that can automatically decompose an energy spectrum into a reference spectrum with high accuracy, improve the reliability of analysis results, and reduce the burden of spectral decomposition work. .

(→ Structure) In order to achieve the above object, the present invention finds the maximum value of the peak within a predetermined interval from the data of the measured energy spectrum, and calculates the half-width, peak position, and peak value excluding statistical fluctuations of the peak. The height is calculated, and a reference spectrum having a size equivalent to the half-width and peak height is repeatedly subtracted from the measured energy spectrum at that peak position. It is structured so that it can be decomposed into

(e) Examples Hereinafter, examples of the present invention shown in the drawings will be described in detail.

Figure 1 is a configuration diagram of the spectral decomposition processing device of the present invention.
be. In the figure, 1 is a spectral decomposition processing device, 2
1 is a photoelectron spectrometer 1 spectrometer such as an emission spectrometer or an X-ray spectrometer; 3 is a measurement data storage circuit that stores energy spectrum data measured by the spectrometer 2; 4 is data on a reference spectrum pattern in advance; For example, it is a reference spectrum storage circuit in which data of a Gaussian distribution curve or a Lorentz distribution curve is stored. Reference numeral 5 denotes an arithmetic processing circuit, which reads chain measurement data within a predetermined section of the energy spectrum stored in the measurement data storage circuit 3, and calculates the maximum peak in the read data. position,
The peak characteristic judgment circuit 7 calculates each of the peak height and half width, and reads out the data of the reference spectrum pattern stored in the reference spectrum storage circuit 4. a pattern adjustment circuit 8 that calculates expansion or contraction of the read reference spectrum based on the height and half-width values;
The subtraction circuit 9 subtracts the reference spectrum data adjusted by the pattern adjustment circuit 8 from the measurement data stored in the measurement data storage circuit 3. 10 is a temporary storage circuit for temporarily storing the measurement data of the spectral pattern subtracted by this subtracting circuit 9, and 11 is a peak position storage circuit for storing data on the position of the maximum peak calculated by the peak characteristic determining circuit 7. It is a circuit. Reference numeral 12 denotes a separated spectrum storage circuit that decomposes and stores data of the reference spectrum that has been adjusted for expansion and reduction in the pattern adjustment circuit 8 into separated spectra.
is provided with a plurality of memory devices 12a to 12n for storing each separated spectrum. Reference numeral 13 denotes a spectrum synthesis circuit that synthesizes the separated spectrum data outputted from each storage area 12a to 12n of this separated spectrum storage circuit 12 at the peak position stored in the peak position storage circuit 11. Reference numeral 15 denotes a display for displaying the separated spectra synthesized by the spectrum synthesis circuit 13.

Next, the operation of the spectral decomposition processing apparatus 1 having the above configuration will be explained with reference to the flowchart shown in FIG.

First, data on energy spectra such as photoelectrons and X-rays measured by the spectrometer 2 are read into the measurement data storage circuit 3 and stored (step n).

This energy spectrum has a large number of peaks p1+p2, . . . as shown by the solid line in FIG. 3(a), for example. Next, initial conditions for performing spectral decomposition are set for the arithmetic processing circuit 5 from an operation unit (not shown). That is, among the measurement data stored in the measurement data storage circuit 3, the target section X1 for which data processing for spectral separation is performed, the number N of peaks existing in the target section X (this is known in advance), and Measured energy spectrum (Gaussian distribution, Lorentz distribution, etc.)
A reference spectrum pattern corresponding to the characteristics of each is specified (step n2). When the above-mentioned initial conditions are set, the peak characteristic determination circuit 7 of the arithmetic processing circuit 5 reads the measured data within the predetermined section X set by the initial conditions from the measured data storage circuit 3, and from among the read data,
Figure (a) As shown in K, the position S1 of the maximum peak pl. The height hl of the peak and its half width W determined by both S1°hl are calculated (step n3). In addition,
In this example, if the curve of the peak p1 is asymmetrical, the smaller value is taken as the half image width W1. Of these calculated values s, h, w, the values of the peak height h1 and the half width W1 are determined by the pattern adjustment circuit 8.
Further, the value of the position S1 is outputted to the subtraction circuit 9 and also outputted to the peak position storage circuit 11, where the value is stored. The pattern adjustment circuit 8 reads data of a predetermined reference spectrum that has already been designated from the reference spectrum storage circuit 4, and based on the values of the peak height hl and half-width W1 of the maximum peak p1 output from the peak characteristic determination circuit 7. , the read reference spectrum is.

Expansion and reduction calculations are performed so that these peak heights hl and half-width W1 have the same size (step n
4). As a result, the reference spectrum C3 is adjusted to match the measurement peak p, as shown in FIG. 3(a). Then, the data of the adjusted reference spectrum C3 is immediately read and stored in the storage area 12a of the separation spectrum storage circuit 12 as the separation spectrum C1 (step n5), and the subtraction circuit 9
Output to. At the same time that the data of the adjusted reference spectrum C1 is input, the subtraction circuit 9 reads the value of the measurement data within the predetermined section X set in the initial conditions from the measurement data storage circuit 3, and uses this read measurement data and Adjusted reference spectrum C input from the pattern adjustment circuit 6
1 and the position S of the maximum peak p1 already output from the peak characteristic determination circuit 7, the value of the reference spectrum C1 is determined from the measurement data by the position MS of the maximum peak,
(step n6). The value of the subtracted measurement data is then input to and stored in the temporary storage circuit 10 (step n7), and is sent back to the measurement data storage circuit 3 (step n8). Therefore, the first measured data in the measured data storage circuit 3 is replaced with the first maximum peak p1 within the predetermined section X or the subtracted value.

Subsequently, the spectrum synthesis circuit 13 uses the data of the separated spectrum C1 stored in the storage area 12a of the separated spectrum storage circuit 12 and the peak position s1 corresponding to the separated spectrum C1 stored in the peak position storage circuit 11.
and outputs these to the display device 15. In parallel with this, the data stored in the temporary storage circuit 10 is also output to the display device 15 (step rII])
. As a result, on the screen of the display device 15, as shown in FIG.
), the separated spectrum C1 is displayed with the maximum peak position S1 of the original measurement data as the apex, and
Measured data of the energy spectrum (solid line in the figure) from which this separated spectrum C1 has already been subtracted is also displayed (step n9). As a result of subtracting the separated spectrum C1 as described above within the previously specified section I'm doing it,
When it is determined that the number of spectrum separations has not yet reached the specified number N of target peaks (step nl11),
Again, the peak characteristic judgment circuit 7 uses the measurement data storage/circuit 3 to determine the measurement take within the specified area 1-if X (Fig. 3(b)
) corresponding to the solid line of ) is read out, and the digit 1ife2. of the maximum peak p2 is read out. peak height h2 and half IIIil
Calculate l@W2. The operations described above are then repeated. As a result of one cycle of operation, the output on the display device 15 is shown in Figure 3 (
C) Two separated spectra c, , C as shown in K
2 and the value of the measurement data (solid line in the figure) from which the separated spectra C1 and C2 are subtracted are displayed.

In this way, the measured energy spectrum is sequentially separated into reference spectra within the predetermined section X and displayed. The separation operation ends when all peaks fiN within the section X are separated (step nII). If the separated peaks are displayed in different colors on a color CRT, they can be more easily distinguished.

In addition, by specifying in advance from the console 16 the judgment range of the extraction spectrum of each well-known peak to be separated with respect to standard well-known peaks, the speed of separation work and the accuracy of extraction of unknown peaks can be improved. Added an operator console to indicate the pattern of known peaks and the position of the spectrum that can be obtained (in photoelectron spectroscopy, the spectral position moves within a certain width depending on the bonding state of the sample, etc.). can do.

(f) As mentioned above, according to the present invention, the energy spectrum obtained by measurement can be decomposed into a reference spectrum automatically and with high precision, which increases the reliability of the analysis results. In addition to this, an excellent effect can be obtained in that the work of spectral decomposition is easy and the burden is reduced.

[Brief explanation of drawings]

Figure ih'' shows an embodiment of the present invention, in which Figure 1 is a block diagram of a spectral decomposition processing device, and Figures 2 and 3 are a flowchart and a spectrum diagram for explaining the operation of spectral decomposition. 1. Spectral decomposition processing device, 2. Measured data storage circuit, 4. Reference spectrum storage circuit, 7. Peak characteristic determination circuit, 8. Pattern adjustment circuit, 9. Subtraction circuit, 12. Separated spectrum storage circuit. Patent applicant: Shimadzu Corporation Representative: Patent attorney: Kazuhide Okada

Claims (1)

[Claims] il+ A measurement data storage circuit that stores the data of the measured energy spectrum, reads data within a predetermined section of the stored energy spectrum from this measurement data storage circuit, and determines the position of the maximum peak in the read data. , a peak characteristic determination circuit that calculates each of the peak height and half width, and a reference spectrum storage circuit in which reference spectrum pattern data is stored in advance. a pattern adjustment circuit that calculates expansion or reduction of the read reference spectrum based on the maximum peak height and half-width value calculated in , and a separated spectrum storage circuit that stores the pattern-adjusted reference spectrum as a separated spectrum. , A spectral decomposition processing device characterized by a separated spectrum after pattern adjustment from measurement data in the measurement data storage circuit.